3-[[5-iodo-2-[(4-phenoxyphenyl)methylamino]benzoyl]amino]propanoic acid

C23H21IN2O4 — CID 139971754

IUPAC3-[[5-iodo-2-[(4-phenoxyphenyl)methylamino]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1cc(I)ccc1NCc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C23H21IN2O4/c24-17-8-11-21(20(14-17)23(29)25-13-12-22(27)28)26-15-16-6-9-19(10-7-16)30-18-4-2-1-3-5-18/h1-11,14,26H,12-13,15H2,(H,25,29)(H,27,28)
InChIKeyCSGUETUMOZTTSN-UHFFFAOYSA-N
MW516.34 g/mol
LogP4.90
Rot. Bonds9

About 3-[[5-iodo-2-[(4-phenoxyphenyl)methylamino]benzoyl]amino]propanoic acid

3-[[5-iodo-2-[(4-phenoxyphenyl)methylamino]benzoyl]amino]propanoic acid (PubChem CID 139971754) has the molecular formula C23H21IN2O4 and a molecular weight of 516.34 g/mol. Its IUPAC name is 3-[[5-iodo-2-[(4-phenoxyphenyl)methylamino]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[5-iodo-2-[(4-phenoxyphenyl)methylamino]benzoyl]amino]propanoic acid
PubChem CID139971754
Molecular FormulaC23H21IN2O4
Molecular Weight516.34 g/mol
Exact Mass516.05
IUPAC Name3-[[5-iodo-2-[(4-phenoxyphenyl)methylamino]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1cc(I)ccc1NCc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C23H21IN2O4/c24-17-8-11-21(20(14-17)23(29)25-13-12-22(27)28)26-15-16-6-9-19(10-7-16)30-18-4-2-1-3-5-18/h1-11,14,26H,12-13,15H2,(H,25,29)(H,27,28)
InChIKeyCSGUETUMOZTTSN-UHFFFAOYSA-N
XLogP4.90
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.34
LogP ≤ 54.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

5-chloro-2-[(4-phenoxyphenyl)methylamino]benzamide
CID 141087482
2-bromo-5-iodo-N-(2-phenoxyethyl)benzamide
CID 103988921
2-oxo-N-[(4-phenoxyphenyl)methyl]acetamide
CID 115166211
3-[[2-(propylamino)benzoyl]amino]propanoic acid
CID 63107977
N-[2-(4-phenoxyphenyl)ethyl]-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide
CID 10295933
N-[(4-phenoxyphenyl)methyl]butanamide
CID 155214759
methyl 5-[[2-(benzylamino)benzoyl]amino]pentanoate
CID 75436256
2-(benzylamino)-N-butylbenzamide
CID 86102037
2-iodo-N-[2-oxo-2-[2-(4-phenoxyphenyl)ethylamino]ethyl]benzamide
CID 11409427
N-benzyl-5-iodo-2-[(4-nitrobenzoyl)amino]benzamide
CID 66556358
3-[[5-(phenoxymethyl)furan-2-carbonyl]amino]propanoic acid
CID 126200596
3-[4-[(4-phenoxyphenyl)methyl]phenyl]propanoic acid
CID 11659982

Frequently Asked Questions

What is the IUPAC name of 3-[[5-iodo-2-[(4-phenoxyphenyl)methylamino]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[5-iodo-2-[(4-phenoxyphenyl)methylamino]benzoyl]amino]propanoic acid (CID 139971754) is 3-[[5-iodo-2-[(4-phenoxyphenyl)methylamino]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[5-iodo-2-[(4-phenoxyphenyl)methylamino]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[5-iodo-2-[(4-phenoxyphenyl)methylamino]benzoyl]amino]propanoic acid is O=C(O)CCNC(=O)c1cc(I)ccc1NCc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 3-[[5-iodo-2-[(4-phenoxyphenyl)methylamino]benzoyl]amino]propanoic acid?
The InChIKey is CSGUETUMOZTTSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21IN2O4/c24-17-8-11-21(20(14-17)23(29)25-13-12-22(27)28)26-15-16-6-9-19(10-7-16)30-18-4-2-1-3-5-18/h1-11,14,26H,12-13,15H2,(H,25,29)(H,27,28).
What are the key properties of 3-[[5-iodo-2-[(4-phenoxyphenyl)methylamino]benzoyl]amino]propanoic acid?
3-[[5-iodo-2-[(4-phenoxyphenyl)methylamino]benzoyl]amino]propanoic acid has a molecular weight of 516.34 g/mol, XLogP of 4.90, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-iodo-2-[(4-phenoxyphenyl)methylamino]benzoyl]amino]propanoic acid is sourced from PubChem (CID 139971754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).